REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1tl6_1_A DATA FIRST_RESID 2 DATA SEQUENCE NKNIDTVREI ITVASILIKF SREDIVENRA NFIAFLNEIG VTHEGRKLNQ DATA SEQUENCE NSFRKIVSEL TQEDKKTLID EFNEGFEGVY RYLEMYTNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 2 N C 0.000 175.510 175.510 0.001 0.000 1.280 2 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 2 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 3 K N 0.771 121.173 120.400 0.002 0.000 2.179 3 K HA 0.001 4.321 4.320 -0.000 0.000 0.238 3 K C -0.142 176.460 176.600 0.003 0.000 1.033 3 K CA -0.842 55.447 56.287 0.002 0.000 0.926 3 K CB 1.146 33.649 32.500 0.005 0.000 1.151 3 K HN -0.441 7.930 8.250 0.005 -0.119 0.492 4 N N -1.354 117.346 118.700 -0.001 0.000 2.446 4 N HA -0.081 4.663 4.740 0.006 0.000 0.179 4 N C 1.479 176.992 175.510 0.004 0.000 1.054 4 N CA 2.144 55.192 53.050 -0.002 0.000 0.905 4 N CB -0.128 38.346 38.487 -0.021 0.000 0.973 4 N HN 0.439 8.817 8.380 -0.003 0.000 0.448 5 I N 0.629 121.206 120.570 0.011 0.000 2.163 5 I HA -0.482 3.702 4.170 0.024 0.000 0.240 5 I C 0.780 176.919 176.117 0.036 0.000 1.081 5 I CA 4.753 66.070 61.300 0.028 0.000 1.353 5 I CB -0.499 37.523 38.000 0.037 0.000 1.054 5 I HN -0.303 7.886 8.210 0.007 0.025 0.407 6 D N -1.044 119.372 120.400 0.027 0.000 2.160 6 D HA -0.379 4.273 4.640 0.020 0.000 0.189 6 D C 2.298 178.589 176.300 -0.014 0.000 1.003 6 D CA 4.171 58.178 54.000 0.011 0.000 0.846 6 D CB -0.877 39.926 40.800 0.003 0.000 0.949 6 D HN 0.101 8.485 8.370 0.025 0.000 0.446 7 T N 2.992 117.538 114.554 -0.014 0.000 2.570 7 T HA -0.501 3.790 4.350 -0.099 0.000 0.266 7 T C 1.792 176.510 174.700 0.030 0.000 1.071 7 T CA 4.284 66.375 62.100 -0.015 0.000 1.172 7 T CB 0.050 68.947 68.868 0.047 0.000 0.864 7 T HN -0.861 7.375 8.240 -0.005 0.000 0.421 8 V N 1.269 121.212 119.914 0.049 0.000 2.343 8 V HA -0.453 3.731 4.120 0.108 0.000 0.247 8 V C 1.200 177.330 176.094 0.060 0.000 1.051 8 V CA 4.707 67.047 62.300 0.068 0.000 1.036 8 V CB -0.358 31.491 31.823 0.043 0.000 0.654 8 V HN 0.089 8.190 8.190 0.034 0.109 0.451 9 R N -1.155 119.364 120.500 0.031 0.000 2.115 9 R HA -0.354 4.004 4.340 0.030 0.000 0.230 9 R C 2.139 178.416 176.300 -0.038 0.000 1.111 9 R CA 3.677 59.776 56.100 -0.003 0.000 0.976 9 R CB -0.898 29.386 30.300 -0.027 0.000 0.870 9 R HN 0.754 8.930 8.270 0.034 0.114 0.445 10 E N 0.391 120.571 120.200 -0.032 0.000 2.072 10 E HA -0.269 4.046 4.350 -0.058 0.000 0.191 10 E C 2.645 179.256 176.600 0.019 0.000 0.985 10 E CA 2.691 59.069 56.400 -0.038 0.000 0.801 10 E CB -0.327 29.327 29.700 -0.076 0.000 0.750 10 E HN -0.745 7.581 8.360 -0.024 0.020 0.452 11 I N 0.322 120.939 120.570 0.078 0.000 2.076 11 I HA -0.537 3.730 4.170 0.161 0.000 0.237 11 I C 1.914 178.121 176.117 0.150 0.000 1.059 11 I CA 4.167 65.558 61.300 0.152 0.000 1.317 11 I CB -0.149 37.977 38.000 0.210 0.000 1.037 11 I HN -0.632 7.555 8.210 0.076 0.069 0.398 12 I N -0.740 119.897 120.570 0.111 0.000 2.179 12 I HA -0.576 3.647 4.170 0.087 0.000 0.242 12 I C 2.064 178.192 176.117 0.018 0.000 1.088 12 I CA 4.432 65.776 61.300 0.074 0.000 1.357 12 I CB -0.377 37.670 38.000 0.079 0.000 1.051 12 I HN 0.122 8.396 8.210 0.106 0.000 0.409 13 T N 2.149 116.695 114.554 -0.012 0.000 2.777 13 T HA -0.298 4.020 4.350 -0.054 0.000 0.266 13 T C 1.836 176.522 174.700 -0.023 0.000 1.040 13 T CA 5.537 67.607 62.100 -0.050 0.000 1.141 13 T CB -0.476 68.319 68.868 -0.121 0.000 0.868 13 T HN 0.313 8.431 8.240 -0.019 0.110 0.444 14 V N 1.312 121.234 119.914 0.012 0.000 2.453 14 V HA -0.461 3.672 4.120 0.021 0.000 0.247 14 V C 1.164 177.309 176.094 0.084 0.000 1.048 14 V CA 4.017 66.342 62.300 0.041 0.000 1.049 14 V CB -0.449 31.403 31.823 0.049 0.000 0.672 14 V HN -0.702 7.501 8.190 0.021 0.000 0.457 15 A N 0.689 123.590 122.820 0.134 0.000 1.865 15 A HA -0.445 4.067 4.320 0.321 0.000 0.217 15 A C 1.508 179.027 177.584 -0.108 0.000 1.191 15 A CA 3.341 55.454 52.037 0.127 0.000 0.623 15 A CB -1.044 18.023 19.000 0.112 0.000 0.826 15 A HN 0.088 8.324 8.150 0.143 0.000 0.444 16 S N -1.020 114.596 115.700 -0.141 0.000 2.359 16 S HA -0.396 3.870 4.470 -0.339 0.000 0.223 16 S C 2.252 176.784 174.600 -0.113 0.000 1.039 16 S CA 3.619 61.706 58.200 -0.188 0.000 1.042 16 S CB -0.060 63.068 63.200 -0.122 0.000 0.915 16 S HN 0.048 8.190 8.310 -0.091 0.113 0.439 17 I N 0.978 121.523 120.570 -0.041 0.000 2.208 17 I HA -0.427 3.753 4.170 0.016 0.000 0.245 17 I C 1.277 177.402 176.117 0.014 0.000 1.097 17 I CA 3.833 65.135 61.300 0.002 0.000 1.363 17 I CB -0.085 37.925 38.000 0.015 0.000 1.051 17 I HN -0.046 8.145 8.210 -0.032 0.000 0.413 18 L N -1.615 119.614 121.223 0.011 0.000 2.313 18 L HA -0.117 4.247 4.340 0.040 0.000 0.214 18 L C 1.464 178.315 176.870 -0.031 0.000 1.119 18 L CA 2.566 57.422 54.840 0.027 0.000 0.809 18 L CB -0.406 41.706 42.059 0.089 0.000 0.933 18 L HN -0.677 7.559 8.230 0.010 0.000 0.449 19 I N -4.043 116.449 120.570 -0.130 0.000 2.364 19 I HA -0.139 4.138 4.170 -0.118 -0.178 0.241 19 I C 2.087 178.165 176.117 -0.064 0.000 1.082 19 I CA 2.009 63.200 61.300 -0.181 0.000 1.401 19 I CB -0.106 37.613 38.000 -0.469 0.000 1.126 19 I HN 0.110 8.136 8.210 -0.173 0.081 0.429 20 K N 0.829 121.189 120.400 -0.066 0.000 1.987 20 K HA -0.416 3.924 4.320 0.034 0.000 0.232 20 K C 0.787 177.422 176.600 0.058 0.000 1.034 20 K CA 3.315 59.612 56.287 0.017 0.000 1.013 20 K CB -0.261 32.257 32.500 0.030 0.000 0.736 20 K HN 0.272 8.438 8.250 -0.139 0.000 0.446 21 F N -4.838 115.128 119.950 0.028 0.000 2.639 21 F HA 0.164 4.723 4.527 0.053 0.000 0.300 21 F C -0.011 175.806 175.800 0.028 0.000 1.109 21 F CA -0.285 57.736 58.000 0.036 0.000 1.335 21 F CB 0.458 39.475 39.000 0.029 0.000 1.014 21 F HN 0.300 8.803 8.300 0.338 0.000 0.537 22 S N 0.231 116.042 115.700 0.185 0.000 3.627 22 S HA 0.254 4.805 4.470 0.135 0.000 0.190 22 S C -1.382 173.256 174.600 0.063 0.000 0.880 22 S CA 0.920 59.190 58.200 0.118 0.000 0.894 22 S CB 2.030 65.281 63.200 0.085 0.000 1.095 22 S HN -0.422 7.808 8.310 0.130 0.158 0.655 23 R N 1.469 121.978 120.500 0.014 0.000 2.680 23 R HA 0.221 4.552 4.340 -0.015 0.000 0.278 23 R C -0.333 175.934 176.300 -0.054 0.000 1.582 23 R CA -0.811 55.267 56.100 -0.036 0.000 1.177 23 R CB 0.443 30.681 30.300 -0.103 0.000 1.232 23 R HN -0.105 8.168 8.270 0.005 0.000 0.528 24 E N 2.584 122.782 120.200 -0.003 0.000 2.190 24 E HA -0.075 4.261 4.350 -0.024 0.000 0.191 24 E C 0.521 177.126 176.600 0.009 0.000 0.978 24 E CA 2.546 58.961 56.400 0.024 0.000 0.839 24 E CB 0.358 30.138 29.700 0.133 0.000 0.787 24 E HN 0.311 8.685 8.360 0.024 0.000 0.473 25 D N -1.508 118.890 120.400 -0.003 0.000 2.354 25 D HA -0.200 4.448 4.640 0.014 0.000 0.216 25 D C 1.313 177.595 176.300 -0.030 0.000 0.970 25 D CA 2.689 56.683 54.000 -0.011 0.000 0.905 25 D CB -0.873 39.914 40.800 -0.021 0.000 0.903 25 D HN 0.487 8.860 8.370 0.005 0.000 0.508 26 I N -7.995 112.537 120.570 -0.062 0.000 3.462 26 I HA 0.063 4.217 4.170 -0.026 0.000 0.290 26 I C 1.020 177.155 176.117 0.031 0.000 1.236 26 I CA 1.551 62.825 61.300 -0.044 0.000 1.418 26 I CB 0.169 38.083 38.000 -0.144 0.000 1.102 26 I HN -0.902 7.181 8.210 -0.081 0.078 0.441 27 V N 2.201 122.085 119.914 -0.049 0.000 2.871 27 V HA -0.396 3.663 4.120 -0.102 0.000 0.256 27 V C 0.747 176.819 176.094 -0.037 0.000 1.082 27 V CA 3.676 65.896 62.300 -0.133 0.000 1.105 27 V CB -0.454 31.159 31.823 -0.351 0.000 0.713 27 V HN -0.300 7.741 8.190 -0.079 0.102 0.473 28 E N -1.464 118.737 120.200 0.002 0.000 2.048 28 E HA -0.313 4.050 4.350 0.022 0.000 0.202 28 E C 0.388 177.002 176.600 0.023 0.000 1.021 28 E CA 2.453 58.863 56.400 0.018 0.000 0.825 28 E CB 0.023 29.734 29.700 0.018 0.000 0.756 28 E HN -0.770 7.579 8.360 -0.001 0.010 0.454 29 N N 0.081 118.801 118.700 0.033 0.000 2.817 29 N HA 0.070 4.830 4.740 0.035 0.000 0.234 29 N C 0.089 175.645 175.510 0.077 0.000 1.066 29 N CA -0.998 52.078 53.050 0.042 0.000 0.926 29 N CB 0.168 38.675 38.487 0.033 0.000 1.176 29 N HN -0.556 7.840 8.380 0.026 0.000 0.506 30 R N 4.319 124.877 120.500 0.096 0.000 2.328 30 R HA -0.137 4.526 4.340 0.297 -0.145 0.207 30 R C 0.490 176.887 176.300 0.161 0.000 1.056 30 R CA 2.357 58.575 56.100 0.198 0.000 1.016 30 R CB -0.703 29.705 30.300 0.180 0.000 0.872 30 R HN 0.306 8.616 8.270 0.067 0.000 0.471 31 A N -0.139 122.726 122.820 0.075 0.000 1.970 31 A HA -0.132 4.184 4.320 -0.007 0.000 0.216 31 A C 1.690 179.300 177.584 0.044 0.000 1.170 31 A CA 2.490 54.544 52.037 0.029 0.000 0.645 31 A CB -0.482 18.531 19.000 0.022 0.000 0.816 31 A HN 0.043 8.131 8.150 0.072 0.105 0.447 32 N N -0.572 118.182 118.700 0.089 0.000 2.106 32 N HA -0.272 4.564 4.740 0.160 0.000 0.188 32 N C 1.816 177.427 175.510 0.168 0.000 1.029 32 N CA 2.444 55.570 53.050 0.126 0.000 0.848 32 N CB -0.386 38.149 38.487 0.080 0.000 1.007 32 N HN -0.234 8.165 8.380 0.087 0.033 0.423 33 F N 1.729 121.686 119.950 0.011 0.000 2.063 33 F HA -0.427 4.085 4.527 -0.025 0.000 0.298 33 F C 1.323 177.166 175.800 0.073 0.000 1.109 33 F CA 2.591 60.596 58.000 0.008 0.000 1.212 33 F CB -0.429 38.551 39.000 -0.034 0.000 0.973 33 F HN -0.571 7.884 8.300 0.258 0.000 0.480 34 I N -1.197 119.050 120.570 -0.539 0.000 2.127 34 I HA -0.668 2.924 4.170 -0.963 0.000 0.241 34 I C 1.573 177.547 176.117 -0.238 0.000 1.075 34 I CA 4.070 65.026 61.300 -0.574 0.000 1.334 34 I CB -0.327 37.471 38.000 -0.335 0.000 1.040 34 I HN -0.702 7.263 8.210 -0.255 0.092 0.405 35 A N -2.519 120.262 122.820 -0.066 0.000 2.168 35 A HA -0.145 4.147 4.320 -0.048 0.000 0.215 35 A C 1.893 179.507 177.584 0.050 0.000 1.152 35 A CA 2.527 54.560 52.037 -0.005 0.000 0.716 35 A CB -0.932 18.073 19.000 0.010 0.000 0.794 35 A HN -0.346 7.770 8.150 -0.056 0.000 0.465 36 F N -1.295 118.626 119.950 -0.048 0.000 2.473 36 F HA -0.107 4.415 4.527 -0.008 0.000 0.294 36 F C 0.987 176.781 175.800 -0.009 0.000 1.103 36 F CA 2.969 60.966 58.000 -0.005 0.000 1.442 36 F CB 1.013 40.039 39.000 0.043 0.000 1.097 36 F HN -0.678 7.635 8.300 0.281 0.155 0.547 37 L N -0.232 121.060 121.223 0.115 0.000 2.179 37 L HA -0.255 4.151 4.340 0.109 0.000 0.208 37 L C 0.736 177.611 176.870 0.009 0.000 1.096 37 L CA 3.090 57.958 54.840 0.047 0.000 0.779 37 L CB -0.127 41.905 42.059 -0.046 0.000 0.922 37 L HN -0.228 7.924 8.230 0.037 0.100 0.443 38 N N -1.138 117.547 118.700 -0.025 0.000 2.216 38 N HA -0.271 4.473 4.740 0.005 0.000 0.183 38 N C 2.099 177.595 175.510 -0.023 0.000 1.017 38 N CA 3.222 56.262 53.050 -0.017 0.000 0.861 38 N CB 0.080 38.549 38.487 -0.030 0.000 0.986 38 N HN 0.011 8.360 8.380 -0.051 0.000 0.428 39 E N 0.915 121.086 120.200 -0.049 0.000 2.200 39 E HA -0.323 3.973 4.350 -0.091 0.000 0.211 39 E C 1.469 178.045 176.600 -0.041 0.000 1.048 39 E CA 2.824 59.179 56.400 -0.075 0.000 0.851 39 E CB -0.389 29.221 29.700 -0.150 0.000 0.747 39 E HN -0.699 7.627 8.360 -0.058 0.000 0.462 40 I N -4.412 116.153 120.570 -0.009 0.000 2.248 40 I HA -0.295 3.878 4.170 0.006 0.000 0.248 40 I C 1.242 177.354 176.117 -0.007 0.000 1.107 40 I CA 1.146 62.447 61.300 0.003 0.000 1.373 40 I CB 0.098 38.111 38.000 0.021 0.000 1.055 40 I HN -0.675 7.540 8.210 0.008 0.000 0.418 41 G N -2.305 106.488 108.800 -0.010 0.000 2.145 41 G HA2 -0.287 3.665 3.960 -0.014 0.000 0.145 41 G HA3 -0.287 3.664 3.960 -0.014 0.000 0.145 41 G C -0.802 174.088 174.900 -0.016 0.000 1.017 41 G CA -0.550 44.541 45.100 -0.013 0.000 0.682 41 G HN -0.239 7.892 8.290 -0.011 0.153 0.504 42 V N 3.842 123.751 119.914 -0.008 0.000 2.387 42 V HA 0.045 4.138 4.120 -0.044 0.000 0.260 42 V C -0.392 175.698 176.094 -0.006 0.000 1.054 42 V CA 0.482 62.771 62.300 -0.018 0.000 0.967 42 V CB -0.453 31.377 31.823 0.013 0.000 1.036 42 V HN -0.696 7.494 8.190 -0.001 0.000 0.481 43 T N 6.926 121.440 114.554 -0.065 0.000 2.932 43 T HA 0.358 4.758 4.350 0.083 0.000 0.289 43 T C -0.854 173.764 174.700 -0.137 0.000 1.039 43 T CA -1.796 60.292 62.100 -0.020 0.000 1.024 43 T CB 2.374 71.235 68.868 -0.010 0.000 1.090 43 T HN -0.079 8.100 8.240 -0.102 0.000 0.496 44 H N 1.057 120.121 119.070 -0.011 0.000 4.439 44 H HA 0.315 4.867 4.556 -0.007 0.000 0.333 44 H C 0.633 175.957 175.328 -0.008 0.000 1.354 44 H CA -0.296 55.747 56.048 -0.008 0.000 0.910 44 H CB 1.772 31.529 29.762 -0.008 0.000 1.131 44 H HN -0.275 8.114 8.280 0.182 0.000 0.641 45 E N 2.254 122.551 120.200 0.161 0.000 2.110 45 E HA -0.089 4.296 4.350 0.058 0.000 0.300 45 E C 0.202 176.830 176.600 0.047 0.000 1.278 45 E CA -0.367 56.078 56.400 0.075 0.000 1.365 45 E CB -1.576 28.159 29.700 0.057 0.000 1.283 45 E HN 0.354 8.872 8.360 0.262 0.000 0.490 46 G N 1.118 109.942 108.800 0.039 0.000 2.245 46 G HA2 -0.408 3.562 3.960 0.018 0.000 0.264 46 G HA3 -0.408 3.562 3.960 0.018 0.000 0.264 46 G C -1.075 173.839 174.900 0.024 0.000 0.985 46 G CA 0.518 45.632 45.100 0.024 0.000 0.625 46 G HN -0.045 8.228 8.290 0.039 0.041 0.536 47 R N -2.139 118.383 120.500 0.037 0.000 2.869 47 R HA 0.319 4.667 4.340 0.014 0.000 0.263 47 R C -1.548 174.774 176.300 0.038 0.000 1.066 47 R CA -1.273 54.842 56.100 0.025 0.000 0.960 47 R CB 3.013 33.319 30.300 0.010 0.000 1.221 47 R HN -0.149 8.062 8.270 0.057 0.093 0.474 48 K N -0.936 119.472 120.400 0.013 0.000 2.118 48 K HA 0.059 4.444 4.320 0.048 -0.037 0.240 48 K C -0.244 176.331 176.600 -0.041 0.000 1.035 48 K CA -0.141 56.151 56.287 0.008 0.000 0.899 48 K CB 0.484 32.976 32.500 -0.014 0.000 1.085 48 K HN 0.089 8.339 8.250 0.001 0.000 0.498 49 L N 0.331 121.500 121.223 -0.089 0.000 2.331 49 L HA -0.014 4.137 4.340 -0.315 0.000 0.278 49 L C -0.583 176.199 176.870 -0.146 0.000 1.106 49 L CA -0.024 54.683 54.840 -0.222 0.000 0.824 49 L CB 0.589 42.479 42.059 -0.282 0.000 1.142 49 L HN 0.040 8.613 8.230 -0.043 -0.369 0.443 50 N N 3.280 121.900 118.700 -0.133 0.000 2.399 50 N HA 0.181 4.881 4.740 -0.068 0.000 0.295 50 N C 0.596 176.073 175.510 -0.055 0.000 1.048 50 N CA -1.187 51.818 53.050 -0.076 0.000 0.886 50 N CB 1.734 40.190 38.487 -0.052 0.000 1.185 50 N HN 0.061 8.339 8.380 -0.170 0.000 0.487 51 Q N 5.065 124.846 119.800 -0.032 0.000 2.369 51 Q HA -0.178 4.166 4.340 0.008 0.000 0.206 51 Q C 1.281 177.304 176.000 0.038 0.000 0.963 51 Q CA 2.336 58.137 55.803 -0.002 0.000 0.894 51 Q CB -0.316 28.410 28.738 -0.020 0.000 0.965 51 Q HN 0.529 8.777 8.270 -0.037 0.000 0.475 52 N N 0.408 119.123 118.700 0.025 0.000 2.289 52 N HA -0.199 4.569 4.740 0.047 0.000 0.184 52 N C 1.346 176.896 175.510 0.067 0.000 1.016 52 N CA 2.535 55.609 53.050 0.040 0.000 0.872 52 N CB 0.237 38.734 38.487 0.016 0.000 0.973 52 N HN -0.601 7.964 8.380 0.003 -0.183 0.433 53 S N -0.464 115.268 115.700 0.053 0.000 2.660 53 S HA -0.100 4.390 4.470 0.035 0.000 0.223 53 S C 0.635 175.283 174.600 0.079 0.000 0.963 53 S CA 1.541 59.765 58.200 0.040 0.000 0.932 53 S CB -0.485 62.704 63.200 -0.019 0.000 0.775 53 S HN -0.670 7.633 8.310 0.024 0.021 0.531 54 F N 3.036 122.978 119.950 -0.012 0.000 2.250 54 F HA -0.342 4.192 4.527 0.011 0.000 0.301 54 F C 0.419 176.225 175.800 0.011 0.000 1.077 54 F CA 3.428 61.432 58.000 0.006 0.000 1.348 54 F CB 0.187 39.197 39.000 0.015 0.000 1.040 54 F HN -0.765 7.658 8.300 0.299 0.056 0.509 55 R N -0.752 119.812 120.500 0.105 0.000 2.081 55 R HA -0.362 3.999 4.340 0.036 0.000 0.235 55 R C 1.874 178.156 176.300 -0.030 0.000 1.131 55 R CA 3.100 59.220 56.100 0.034 0.000 0.960 55 R CB -1.171 29.161 30.300 0.053 0.000 0.856 55 R HN -0.622 7.717 8.270 0.160 0.028 0.436 56 K N -2.802 117.580 120.400 -0.031 0.000 2.442 56 K HA -0.134 4.167 4.320 -0.033 0.000 0.198 56 K C 0.610 177.159 176.600 -0.084 0.000 1.042 56 K CA 1.316 57.577 56.287 -0.043 0.000 0.958 56 K CB -0.696 31.791 32.500 -0.021 0.000 0.766 56 K HN -0.545 7.622 8.250 -0.005 0.080 0.474 57 I N -1.753 118.713 120.570 -0.173 0.000 2.272 57 I HA -0.185 3.890 4.170 -0.159 0.000 0.235 57 I C 1.272 177.238 176.117 -0.252 0.000 1.071 57 I CA 1.812 62.954 61.300 -0.262 0.000 1.374 57 I CB 0.351 38.039 38.000 -0.520 0.000 1.121 57 I HN -0.578 7.289 8.210 -0.189 0.229 0.420 58 V N -5.235 114.483 119.914 -0.328 0.000 2.719 58 V HA -0.123 3.868 4.120 -0.215 0.000 0.252 58 V C 2.599 178.628 176.094 -0.108 0.000 1.065 58 V CA 3.224 65.388 62.300 -0.226 0.000 1.086 58 V CB -0.398 31.295 31.823 -0.217 0.000 0.700 58 V HN -0.241 7.668 8.190 -0.467 0.000 0.467 59 S N 2.299 117.950 115.700 -0.082 0.000 2.387 59 S HA -0.215 4.235 4.470 -0.033 0.000 0.226 59 S C 1.160 175.737 174.600 -0.038 0.000 1.026 59 S CA 3.499 61.674 58.200 -0.043 0.000 0.972 59 S CB 0.046 63.230 63.200 -0.026 0.000 0.814 59 S HN -0.761 7.450 8.310 -0.103 0.037 0.477 60 E N -2.169 118.003 120.200 -0.047 0.000 2.511 60 E HA -0.002 4.333 4.350 -0.026 0.000 0.196 60 E C -0.182 176.396 176.600 -0.036 0.000 1.066 60 E CA -0.032 56.346 56.400 -0.036 0.000 0.871 60 E CB -0.180 29.499 29.700 -0.034 0.000 0.863 60 E HN 0.133 8.458 8.360 -0.059 0.000 0.520 61 L N -2.546 118.650 121.223 -0.045 0.000 2.421 61 L HA -0.006 4.430 4.340 -0.032 -0.115 0.263 61 L C -0.027 176.824 176.870 -0.031 0.000 1.122 61 L CA -0.432 54.384 54.840 -0.039 0.000 0.804 61 L CB 1.349 43.379 42.059 -0.048 0.000 1.150 61 L HN -0.819 7.206 8.230 -0.055 0.172 0.457 62 T N -4.170 110.367 114.554 -0.027 0.000 2.870 62 T HA 0.270 4.607 4.350 -0.021 0.000 0.277 62 T C 0.697 175.381 174.700 -0.027 0.000 1.000 62 T CA -2.238 59.848 62.100 -0.023 0.000 0.982 62 T CB 2.199 71.055 68.868 -0.020 0.000 1.249 62 T HN -0.745 7.601 8.240 -0.028 -0.122 0.589 63 Q N 0.419 120.204 119.800 -0.025 0.000 2.123 63 Q HA -0.209 4.112 4.340 -0.033 0.000 0.199 63 Q C 2.303 178.283 176.000 -0.034 0.000 0.966 63 Q CA 3.165 58.950 55.803 -0.029 0.000 0.845 63 Q CB -0.522 28.202 28.738 -0.024 0.000 0.907 63 Q HN 0.478 8.736 8.270 -0.021 0.000 0.439 64 E N -0.987 119.196 120.200 -0.029 0.000 2.070 64 E HA -0.358 3.975 4.350 -0.029 0.000 0.197 64 E C 2.423 179.003 176.600 -0.033 0.000 1.004 64 E CA 3.470 59.852 56.400 -0.029 0.000 0.805 64 E CB -0.758 28.929 29.700 -0.023 0.000 0.744 64 E HN 0.404 8.750 8.360 -0.025 0.000 0.451 65 D N -1.595 118.786 120.400 -0.031 0.000 2.149 65 D HA -0.173 4.452 4.640 -0.024 0.000 0.201 65 D C 2.459 178.734 176.300 -0.041 0.000 0.972 65 D CA 3.026 57.009 54.000 -0.029 0.000 0.835 65 D CB -0.309 40.477 40.800 -0.024 0.000 0.966 65 D HN -0.497 7.843 8.370 -0.028 0.012 0.476 66 K N 0.064 120.433 120.400 -0.053 0.000 2.020 66 K HA -0.417 3.857 4.320 -0.077 0.000 0.212 66 K C 2.237 178.773 176.600 -0.108 0.000 1.050 66 K CA 3.480 59.720 56.287 -0.079 0.000 0.929 66 K CB -0.071 32.384 32.500 -0.075 0.000 0.714 66 K HN -0.501 7.723 8.250 -0.044 0.000 0.443 67 K N -1.600 118.748 120.400 -0.087 0.000 1.985 67 K HA -0.224 4.028 4.320 -0.113 0.000 0.210 67 K C 2.243 178.789 176.600 -0.090 0.000 1.047 67 K CA 2.476 58.708 56.287 -0.092 0.000 0.932 67 K CB -0.634 31.827 32.500 -0.065 0.000 0.716 67 K HN -0.438 7.771 8.250 -0.068 0.000 0.439 68 T N 3.145 117.659 114.554 -0.066 0.000 2.624 68 T HA -0.471 3.843 4.350 -0.059 0.000 0.266 68 T C 2.031 176.705 174.700 -0.043 0.000 1.050 68 T CA 5.068 67.136 62.100 -0.054 0.000 1.163 68 T CB -0.409 68.438 68.868 -0.035 0.000 0.861 68 T HN -0.577 7.629 8.240 -0.057 0.000 0.443 69 L N 0.517 121.720 121.223 -0.032 0.000 2.012 69 L HA -0.399 3.985 4.340 0.074 0.000 0.210 69 L C 1.495 178.379 176.870 0.023 0.000 1.073 69 L CA 3.682 58.533 54.840 0.018 0.000 0.748 69 L CB -0.141 41.912 42.059 -0.011 0.000 0.891 69 L HN -0.282 7.921 8.230 -0.044 0.000 0.431 70 I N -1.287 119.219 120.570 -0.108 0.000 2.133 70 I HA -0.614 3.518 4.170 -0.064 0.000 0.238 70 I C 1.845 177.936 176.117 -0.043 0.000 1.074 70 I CA 3.908 65.113 61.300 -0.160 0.000 1.342 70 I CB -0.150 37.613 38.000 -0.394 0.000 1.053 70 I HN -0.808 7.306 8.210 -0.136 0.014 0.404 71 D N -1.328 119.029 120.400 -0.072 0.000 2.123 71 D HA -0.295 4.317 4.640 -0.047 0.000 0.196 71 D C 3.099 179.334 176.300 -0.108 0.000 0.992 71 D CA 3.500 57.459 54.000 -0.069 0.000 0.833 71 D CB 0.118 40.873 40.800 -0.074 0.000 0.954 71 D HN 0.088 8.291 8.370 -0.094 0.111 0.455 72 E N -1.170 118.928 120.200 -0.170 0.000 2.046 72 E HA -0.175 3.953 4.350 -0.369 0.000 0.190 72 E C 1.173 177.404 176.600 -0.616 0.000 0.982 72 E CA 2.207 58.361 56.400 -0.410 0.000 0.800 72 E CB 0.797 30.201 29.700 -0.494 0.000 0.756 72 E HN 0.030 8.211 8.360 -0.120 0.107 0.449 73 F N -2.411 117.562 119.950 0.038 0.000 2.530 73 F HA 0.299 4.859 4.527 0.054 0.000 0.318 73 F C -1.013 174.849 175.800 0.104 0.000 1.356 73 F CA -1.672 56.365 58.000 0.062 0.000 1.135 73 F CB -0.075 38.962 39.000 0.062 0.000 1.315 73 F HN -0.758 7.563 8.300 0.035 0.000 0.549 74 N N 1.104 119.918 118.700 0.190 0.000 2.309 74 N HA -0.295 4.671 4.740 0.298 -0.047 0.182 74 N C 1.557 177.195 175.510 0.214 0.000 1.018 74 N CA 2.419 55.597 53.050 0.213 0.000 0.876 74 N CB 0.163 38.726 38.487 0.126 0.000 0.972 74 N HN 0.202 8.631 8.380 0.083 0.000 0.434 75 E N -0.458 119.852 120.200 0.183 0.000 2.070 75 E HA -0.373 4.046 4.350 0.115 0.000 0.197 75 E C 2.302 178.991 176.600 0.148 0.000 1.004 75 E CA 2.895 59.385 56.400 0.151 0.000 0.805 75 E CB -0.582 29.209 29.700 0.153 0.000 0.744 75 E HN 0.413 8.870 8.360 0.182 0.012 0.451 76 G N -1.411 107.508 108.800 0.198 0.000 2.430 76 G HA2 -0.168 3.847 3.960 0.092 0.000 0.216 76 G HA3 -0.168 3.884 3.960 0.153 0.000 0.216 76 G C 0.934 175.942 174.900 0.180 0.000 1.146 76 G CA 1.138 46.330 45.100 0.153 0.000 0.793 76 G HN -0.624 7.737 8.290 0.272 0.092 0.537 77 F N 3.112 123.131 119.950 0.115 0.000 2.060 77 F HA -0.252 4.345 4.527 0.116 0.000 0.295 77 F C 1.184 177.069 175.800 0.141 0.000 1.120 77 F CA 2.094 60.161 58.000 0.112 0.000 1.205 77 F CB 0.311 39.361 39.000 0.083 0.000 0.986 77 F HN -0.232 8.207 8.300 0.377 0.087 0.470 78 E N -1.733 118.376 120.200 -0.153 0.000 2.085 78 E HA -0.411 3.766 4.350 -0.288 0.000 0.194 78 E C 2.755 179.325 176.600 -0.051 0.000 0.994 78 E CA 3.163 59.474 56.400 -0.148 0.000 0.801 78 E CB -0.712 28.982 29.700 -0.010 0.000 0.743 78 E HN 0.297 8.704 8.360 0.080 0.000 0.453 79 G N 0.017 108.817 108.800 -0.001 0.000 2.553 79 G HA2 -0.296 3.681 3.960 0.029 0.000 0.218 79 G HA3 -0.296 3.679 3.960 0.024 0.000 0.218 79 G C 1.571 176.472 174.900 0.003 0.000 1.195 79 G CA 2.213 47.322 45.100 0.016 0.000 0.779 79 G HN 0.112 8.419 8.290 0.029 0.000 0.577 80 V N 2.746 122.644 119.914 -0.027 0.000 2.591 80 V HA -0.258 3.829 4.120 -0.055 0.000 0.249 80 V C 0.740 176.811 176.094 -0.039 0.000 1.053 80 V CA 1.805 64.080 62.300 -0.042 0.000 1.068 80 V CB -0.505 31.292 31.823 -0.044 0.000 0.689 80 V HN -0.387 7.794 8.190 -0.014 0.000 0.462 81 Y N 1.522 121.675 120.300 -0.245 0.000 2.224 81 Y HA -0.500 3.945 4.550 -0.175 0.000 0.289 81 Y C 1.382 177.212 175.900 -0.117 0.000 1.146 81 Y CA 4.396 62.333 58.100 -0.271 0.000 1.182 81 Y CB -0.000 38.069 38.460 -0.652 0.000 0.983 81 Y HN 0.418 8.608 8.280 -0.151 0.000 0.524 82 R N -1.500 118.954 120.500 -0.077 0.000 2.075 82 R HA -0.479 3.798 4.340 -0.104 0.000 0.232 82 R C 1.937 178.225 176.300 -0.019 0.000 1.126 82 R CA 3.566 59.634 56.100 -0.053 0.000 0.963 82 R CB -0.174 30.138 30.300 0.020 0.000 0.858 82 R HN 0.101 8.373 8.270 0.002 0.000 0.435 83 Y N 0.178 120.422 120.300 -0.093 0.000 2.128 83 Y HA -0.374 4.250 4.550 0.124 0.000 0.284 83 Y C 1.757 177.624 175.900 -0.054 0.000 1.154 83 Y CA 3.353 61.413 58.100 -0.065 0.000 1.149 83 Y CB 0.011 38.326 38.460 -0.242 0.000 0.976 83 Y HN -0.705 7.578 8.280 0.125 0.072 0.505 84 L N -0.805 120.465 121.223 0.078 0.000 1.990 84 L HA -0.333 4.056 4.340 0.082 0.000 0.213 84 L C 1.407 178.216 176.870 -0.102 0.000 1.072 84 L CA 3.228 58.053 54.840 -0.025 0.000 0.755 84 L CB 0.033 42.003 42.059 -0.148 0.000 0.889 84 L HN 0.297 8.434 8.230 0.027 0.110 0.432 85 E N -4.296 115.769 120.200 -0.225 0.000 2.152 85 E HA -0.241 4.013 4.350 -0.159 0.000 0.192 85 E C 1.551 178.074 176.600 -0.129 0.000 0.983 85 E CA 2.000 58.284 56.400 -0.193 0.000 0.818 85 E CB 0.193 29.743 29.700 -0.251 0.000 0.758 85 E HN -0.647 7.506 8.360 -0.346 0.000 0.467 86 M N -1.822 117.707 119.600 -0.117 0.000 2.325 86 M HA -0.149 4.228 4.480 -0.171 0.000 0.265 86 M C 1.170 177.327 176.300 -0.239 0.000 1.094 86 M CA 2.356 57.556 55.300 -0.168 0.000 1.161 86 M CB 0.971 33.467 32.600 -0.173 0.000 1.358 86 M HN -0.672 7.531 8.290 -0.097 0.029 0.446 87 Y N -3.378 116.717 120.300 -0.341 0.000 2.197 87 Y HA -0.026 4.345 4.550 -0.298 0.000 0.281 87 Y C 0.379 176.172 175.900 -0.177 0.000 1.099 87 Y CA 2.038 59.930 58.100 -0.347 0.000 1.092 87 Y CB 1.576 39.636 38.460 -0.666 0.000 1.028 87 Y HN 0.097 8.302 8.280 0.054 0.107 0.489 88 T N -3.111 111.495 114.554 0.087 0.000 3.225 88 T HA 0.151 4.505 4.350 0.007 0.000 0.356 88 T C -2.276 172.445 174.700 0.034 0.000 1.460 88 T CA -0.690 61.437 62.100 0.045 0.000 1.126 88 T CB 0.884 69.787 68.868 0.057 0.000 1.321 88 T HN -0.152 8.165 8.240 0.128 0.000 0.478 89 N N 4.924 123.626 118.700 0.004 0.000 2.419 89 N HA 0.157 4.895 4.740 -0.003 0.000 0.264 89 N C -0.267 175.238 175.510 -0.010 0.000 1.031 89 N CA -0.497 52.551 53.050 -0.004 0.000 0.951 89 N CB 0.697 39.178 38.487 -0.010 0.000 1.101 89 N HN 0.185 8.562 8.380 -0.004 0.000 0.488 90 K N 0.000 120.388 120.400 -0.020 0.000 2.780 90 K HA 0.000 4.294 4.320 -0.043 0.000 0.191 90 K CA 0.000 56.260 56.287 -0.046 0.000 0.838 90 K CB 0.000 32.455 32.500 -0.075 0.000 1.064 90 K HN 0.000 8.241 8.250 -0.016 0.000 0.543